============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 9 1.040 41.635 15.256 7.299 -99.200 -91.000 TRP6 9 1.020 42.349 13.313 8.458 -99.200 -91.000 TYR 10 0.840 45.523 16.993 0.061 -99.200 -91.000 PHE 17 1.000 36.949 15.872 5.048 -99.200 -91.000 TYR 31 0.840 35.520 15.854 -0.860 -99.200 -91.000 TYR 42 0.840 31.440 21.525 -5.928 -99.200 -91.000 TYR 48 0.840 33.564 15.981 16.167 -99.200 -91.000 TRP 63 1.040 32.401 14.736 4.346 -99.200 -91.000 TRP6 63 1.020 33.927 13.124 5.185 -99.200 -91.000 TRP 67 1.040 28.916 16.173 -5.388 -99.200 -91.000 TRP6 67 1.020 31.175 16.622 -4.886 -99.200 -91.000 TYR 71 0.840 33.128 29.599 -9.502 -99.200 -91.000 HIS 75 0.900 20.963 19.923 -11.552 -99.200 -91.000 TRP 80 1.040 33.062 10.906 1.260 -99.200 -91.000 TRP6 80 1.020 32.273 12.863 0.172 -99.200 -91.000 TYR 84 0.840 40.829 11.242 13.945 -99.200 -91.000 TRP 96 1.040 32.555 7.238 -1.910 -99.200 -91.000 TRP6 96 1.020 31.443 6.953 -4.002 -99.200 -91.000 TRP 108 1.040 16.524 1.423 -13.046 -99.200 -91.000 TRP6 108 1.020 18.532 0.375 -13.627 -99.200 -91.000 HIS 115 0.900 36.530 1.125 -1.444 -99.200 -91.000 PHE 118 1.000 38.483 11.528 2.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2izfB1 ALA 13 HA 0.06 0.00 0.20 -0.75 4.34 3.85 2izfB1 ALA 13 HB3 0.05 -0.01 0.03 -0.04 1.41 1.44 2izfB1 GLU 14 H 0.05 0.17 0.07 -0.55 8.60 8.35 2izfB1 GLU 14 HA -0.27 0.10 0.44 -0.75 4.29 3.79 2izfB1 GLU 14 HB2 -0.03 0.23 0.02 -0.04 2.09 2.27 2izfB1 GLU 14 HB3 0.14 0.07 -0.03 -0.04 1.99 2.13 2izfB1 GLU 14 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 2izfB1 GLU 14 HG3 0.02 -0.08 0.13 -0.04 2.34 2.37 2izfB1 ALA 15 H -0.03 0.11 -0.03 -0.55 8.40 7.90 2izfB1 ALA 15 HA -0.06 0.07 0.31 -0.75 4.34 3.90 2izfB1 ALA 15 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2izfB1 GLY 16 H -0.06 0.03 -0.64 -0.55 8.43 7.21 2izfB1 GLY 16 HA2 0.06 0.05 0.46 -0.51 4.01 4.08 2izfB1 GLY 16 HA3 0.02 0.02 0.22 -0.51 4.01 3.76 2izfB1 ILE 17 H -0.33 0.41 -0.17 -0.55 8.25 7.60 2izfB1 ILE 17 HA -0.10 -0.00 0.30 -0.75 4.18 3.62 2izfB1 ILE 17 HB -0.50 0.07 0.08 -0.04 1.89 1.50 2izfB1 ILE 17 HG12 -0.80 -0.09 -0.12 -0.04 1.49 0.45 2izfB1 ILE 17 HG13 -0.96 0.11 -0.05 -0.04 1.21 0.27 2izfB1 ILE 17 HG23 -0.43 -0.05 -0.26 -0.04 0.93 0.15 2izfB1 ILE 17 HD13 -0.52 -0.02 -0.13 -0.04 0.88 0.17 2izfB1 THR 18 H -0.14 0.39 -0.17 -0.55 8.28 7.82 2izfB1 THR 18 HA -0.15 0.02 0.22 -0.75 4.39 3.73 2izfB1 THR 18 HB -0.09 0.04 0.12 -0.04 4.32 4.35 2izfB1 THR 18 HG23 -0.10 0.00 0.04 -0.04 1.22 1.13 2izfB1 GLY 19 H -0.12 0.44 0.42 -0.55 8.43 8.63 2izfB1 GLY 19 HA2 -0.15 -0.05 0.30 -0.51 4.01 3.60 2izfB1 GLY 19 HA3 -0.23 0.20 0.73 -0.51 4.01 4.20 2izfB1 THR 20 H -0.32 0.23 0.24 -0.55 8.28 7.89 2izfB1 THR 20 HA -0.23 0.28 1.06 -0.75 4.39 4.74 2izfB1 THR 20 HB -0.18 -0.06 0.12 -0.04 4.32 4.16 2izfB1 THR 20 HG23 -0.30 -0.00 -0.09 -0.04 1.22 0.79 2izfB1 TRP 21 H -0.16 0.72 0.39 -0.55 7.97 8.37 2izfB1 TRP 21 HE1 -0.31 0.56 -0.19 -0.04 10.20 10.22 2izfB1 TRP 21 HA -0.04 0.19 0.98 -0.75 4.62 5.01 2izfB1 TRP 21 HB2 0.08 0.04 -0.05 -0.04 3.23 3.25 2izfB1 TRP 21 HB3 0.27 -0.08 -0.16 -0.04 3.23 3.22 2izfB1 TRP 21 HD1 -0.60 0.11 -0.36 -0.04 7.22 6.33 2izfB1 TRP 21 HE3 0.24 -0.16 -0.72 -0.04 7.59 6.90 2izfB1 TRP 21 HZ2 0.01 0.26 -0.09 -0.04 7.44 7.58 2izfB1 TRP 21 HZ3 0.18 0.05 -0.48 -0.04 7.13 6.83 2izfB1 TRP 21 HH2 0.40 0.01 -0.29 -0.04 7.19 7.28 2izfB1 TYR 22 H 0.41 0.00 0.36 -0.55 8.29 8.51 2izfB1 TYR 22 H 0.41 0.00 0.36 -0.55 8.29 8.51 2izfB1 TYR 22 HA 0.24 0.34 1.12 -0.75 4.56 5.51 2izfB1 TYR 22 HB2 0.11 0.00 0.07 -0.04 3.06 3.19 2izfB1 TYR 22 HB3 0.09 0.05 0.06 -0.04 2.98 3.13 2izfB1 TYR 22 HD2 0.05 0.07 -0.23 -0.04 7.15 6.99 2izfB1 TYR 22 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.66 2izfB1 ASN 23 H 0.21 0.42 0.24 -0.55 8.53 8.86 2izfB1 ASN 23 HD21 0.23 0.02 -0.08 -0.04 7.03 7.16 2izfB1 ASN 23 HD22 -0.06 0.06 -0.13 -0.04 7.74 7.57 2izfB1 ASN 23 HA -0.07 0.49 1.28 -0.75 4.76 5.70 2izfB1 ASN 23 HB2 -0.46 -0.05 0.13 -0.04 2.88 2.46 2izfB1 ASN 23 HB3 -1.42 0.03 -0.17 -0.04 2.79 1.19 2izfB1 GLN 24 H -0.04 0.24 0.27 -0.55 8.47 8.40 2izfB1 GLN 24 HE21 0.12 0.01 0.12 -0.04 6.97 7.19 2izfB1 GLN 24 HE22 0.06 0.06 0.03 -0.04 7.69 7.80 2izfB1 GLN 24 HA 0.04 0.14 0.32 -0.75 4.36 4.11 2izfB1 GLN 24 HB2 0.04 0.07 0.15 -0.04 2.15 2.37 2izfB1 GLN 24 HB3 0.04 0.02 0.21 -0.04 2.02 2.25 2izfB1 GLN 24 HG2 0.04 0.06 -0.20 -0.04 2.40 2.25 2izfB1 GLN 24 HG3 0.04 0.07 0.05 -0.04 2.39 2.51 2izfB1 LEU 25 H 0.04 -0.04 -0.29 -0.55 8.37 7.53 2izfB1 LEU 25 HA 0.04 0.25 0.81 -0.75 4.35 4.70 2izfB1 LEU 25 HB2 0.09 -0.13 -0.02 -0.04 1.64 1.54 2izfB1 LEU 25 HB3 0.05 0.05 0.03 -0.04 1.64 1.73 2izfB1 LEU 25 HG 0.07 -0.07 -0.03 -0.04 1.64 1.57 2izfB1 LEU 25 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.91 2izfB1 LEU 25 HD23 0.04 0.04 -0.02 -0.04 0.89 0.91 2izfB1 GLY 26 H 0.08 0.39 -0.15 -0.55 8.43 8.20 2izfB1 GLY 26 HA2 0.07 0.06 0.29 -0.51 4.01 3.93 2izfB1 GLY 26 HA3 0.05 0.21 0.74 -0.51 4.01 4.50 2izfB1 SER 27 H 0.14 -0.10 0.04 -0.55 8.46 7.99 2izfB1 SER 27 HA 0.13 0.24 0.65 -0.75 4.49 4.76 2izfB1 SER 27 HB2 0.21 -0.12 -0.01 -0.04 3.95 3.99 2izfB1 SER 27 HB3 0.08 0.23 0.05 -0.04 3.93 4.26 2izfB1 THR 28 H -0.05 0.62 0.34 -0.55 8.28 8.64 2izfB1 THR 28 HA -0.20 0.20 0.79 -0.75 4.39 4.43 2izfB1 THR 28 HB -0.01 -0.08 0.10 -0.04 4.32 4.29 2izfB1 THR 28 HG23 -0.21 -0.00 -0.18 -0.04 1.22 0.79 2izfB1 PHE 29 H -0.15 0.75 0.34 -0.55 8.34 8.72 2izfB1 PHE 29 HA -0.39 0.21 0.84 -0.75 4.62 4.52 2izfB1 PHE 29 HB2 -0.46 -0.02 -0.24 -0.04 3.15 2.39 2izfB1 PHE 29 HB3 -0.25 -0.06 -0.02 -0.04 3.06 2.69 2izfB1 PHE 29 HD2 -0.71 -0.01 -0.19 -0.04 7.28 6.33 2izfB1 PHE 29 HE2 -1.52 0.01 -0.28 -0.04 7.38 5.55 2izfB1 PHE 29 HZ -1.76 0.01 -0.28 -0.04 7.32 5.25 2izfB1 ILE 30 H -0.19 0.67 0.30 -0.55 8.25 8.48 2izfB1 ILE 30 HA -0.28 0.24 1.11 -0.75 4.18 4.49 2izfB1 ILE 30 HB -0.14 -0.12 0.21 -0.04 1.89 1.80 2izfB1 ILE 30 HG12 -0.11 0.00 -0.08 -0.04 1.49 1.26 2izfB1 ILE 30 HG13 -0.08 0.01 -0.03 -0.04 1.21 1.06 2izfB1 ILE 30 HG23 -0.15 0.02 -0.06 -0.04 0.93 0.70 2izfB1 ILE 30 HD13 -0.15 0.01 -0.14 -0.04 0.88 0.56 2izfB1 VAL 31 H -0.37 0.69 0.34 -0.55 8.24 8.35 2izfB1 VAL 31 HA -0.37 0.25 1.02 -0.75 4.13 4.28 2izfB1 VAL 31 HB -1.54 -0.07 -0.38 -0.04 2.12 0.09 2izfB1 VAL 31 HG13 -0.59 0.00 -0.21 -0.04 0.97 0.12 2izfB1 VAL 31 HG23 -0.42 -0.00 -0.25 -0.04 0.95 0.24 2izfB1 THR 32 H -0.20 0.71 0.37 -0.55 8.28 8.61 2izfB1 THR 32 HA -0.15 0.10 0.78 -0.75 4.39 4.36 2izfB1 THR 32 HB -0.09 -0.01 0.09 -0.04 4.32 4.26 2izfB1 THR 32 HG23 -0.06 0.00 -0.15 -0.04 1.22 0.96 2izfB1 ALA 33 H -0.15 0.18 0.06 -0.55 8.40 7.94 2izfB1 ALA 33 HA -0.15 0.26 0.93 -0.75 4.34 4.63 2izfB1 ALA 33 HB3 -0.50 0.02 0.09 -0.04 1.41 0.98 2izfB1 GLY 34 H 0.11 0.90 0.28 -0.55 8.43 9.17 2izfB1 GLY 34 HA2 0.03 0.14 0.70 -0.51 4.01 4.38 2izfB1 GLY 34 HA3 0.06 -0.05 0.32 -0.51 4.01 3.83 2izfB1 ALA 35 H 0.03 0.09 0.21 -0.55 8.40 8.19 2izfB1 ALA 35 HA 0.07 0.13 0.14 -0.75 4.34 3.93 2izfB1 ALA 35 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 2izfB1 ASP 36 H 0.01 -0.06 -0.18 -0.55 8.40 7.63 2izfB1 ASP 36 HA -0.04 0.20 0.71 -0.75 4.63 4.75 2izfB1 ASP 36 HB2 -0.02 0.07 0.16 -0.04 2.71 2.88 2izfB1 ASP 36 HB3 -0.01 0.01 0.08 -0.04 2.70 2.75 2izfB1 GLY 37 H -0.06 0.44 -0.33 -0.55 8.43 7.93 2izfB1 GLY 37 HA2 -0.85 0.06 0.28 -0.51 4.01 2.99 2izfB1 GLY 37 HA3 -0.26 0.17 0.67 -0.51 4.01 4.08 2izfB1 ALA 38 H 0.06 -0.08 -0.13 -0.55 8.40 7.71 2izfB1 ALA 38 HA 0.08 0.25 0.69 -0.75 4.34 4.60 2izfB1 ALA 38 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 2izfB1 LEU 39 H 0.09 0.63 0.30 -0.55 8.37 8.84 2izfB1 LEU 39 HA -0.03 0.31 0.88 -0.75 4.35 4.75 2izfB1 LEU 39 HB2 0.07 -0.14 -0.09 -0.04 1.64 1.44 2izfB1 LEU 39 HB3 -0.10 0.01 -0.17 -0.04 1.64 1.34 2izfB1 LEU 39 HG 0.20 -0.02 -0.48 -0.04 1.64 1.30 2izfB1 LEU 39 HD13 0.12 0.02 -0.21 -0.04 0.93 0.82 2izfB1 LEU 39 HD23 -0.28 0.02 -0.19 -0.04 0.89 0.40 2izfB1 THR 40 H -0.09 0.52 0.32 -0.55 8.28 8.48 2izfB1 THR 40 HA -0.02 0.28 0.90 -0.75 4.39 4.80 2izfB1 THR 40 HB -0.03 0.04 0.17 -0.04 4.32 4.46 2izfB1 THR 40 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.01 2izfB1 GLY 41 H -0.05 0.49 0.37 -0.55 8.43 8.69 2izfB1 GLY 41 HA2 -0.10 -0.02 0.39 -0.51 4.01 3.77 2izfB1 GLY 41 HA3 -0.18 0.35 0.76 -0.51 4.01 4.44 2izfB1 THR 42 H -0.10 0.58 0.40 -0.55 8.28 8.61 2izfB1 THR 42 HA 0.05 0.33 1.16 -0.75 4.39 5.18 2izfB1 THR 42 HB 0.05 -0.04 -0.01 -0.04 4.32 4.28 2izfB1 THR 42 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.96 2izfB1 TYR 43 H 0.22 0.60 0.36 -0.55 8.29 8.92 2izfB1 TYR 43 HA 0.11 0.27 1.05 -0.75 4.56 5.24 2izfB1 TYR 43 HB2 0.02 -0.01 -0.22 -0.04 3.06 2.81 2izfB1 TYR 43 HB3 0.07 -0.01 -0.02 -0.04 2.98 2.98 2izfB1 TYR 43 HD2 0.11 -0.02 -0.33 -0.04 7.15 6.87 2izfB1 TYR 43 HE2 -0.08 -0.06 -0.26 -0.04 6.85 6.41 2izfB1 GLU 44 H -0.15 0.71 0.29 -0.55 8.60 8.91 2izfB1 GLU 44 HA 0.40 0.30 0.84 -0.75 4.29 5.08 2izfB1 GLU 44 HB2 0.12 -0.04 -0.14 -0.04 2.09 1.99 2izfB1 GLU 44 HB3 0.07 -0.08 0.16 -0.04 1.99 2.09 2izfB1 GLU 44 HG2 0.13 0.01 -0.22 -0.04 2.34 2.21 2izfB1 GLU 44 HG3 0.19 0.14 -0.07 -0.04 2.34 2.57 2izfB1 SER 45 H 0.45 0.27 -0.01 -0.55 8.46 8.62 2izfB1 SER 45 HA 0.34 0.01 0.68 -0.75 4.49 4.77 2izfB1 SER 45 HB2 0.32 -0.02 -0.08 -0.04 3.95 4.13 2izfB1 SER 45 HB3 0.02 0.09 -0.04 -0.04 3.93 3.96 2izfB1 ALA 46 H 0.13 0.04 0.05 -0.55 8.40 8.07 2izfB1 ALA 46 HA 0.07 0.16 0.49 -0.75 4.34 4.30 2izfB1 ALA 46 HB3 0.06 0.01 -0.19 -0.04 1.41 1.25 2izfB1 VAL 47 H -0.00 0.03 -0.31 -0.55 8.24 7.41 2izfB1 VAL 47 HA -0.03 0.25 0.86 -0.75 4.13 4.46 2izfB1 VAL 47 HB -0.05 -0.01 0.02 -0.04 2.12 2.03 2izfB1 VAL 47 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 2izfB1 VAL 47 HG23 -0.07 -0.04 -0.18 -0.04 0.95 0.63 2izfB1 GLY 48 H -0.08 0.15 0.10 -0.55 8.43 8.05 2izfB1 GLY 48 HA2 -0.15 0.04 0.27 -0.51 4.01 3.66 2izfB1 GLY 48 HA3 -0.29 0.09 0.43 -0.51 4.01 3.73 2izfB1 ASN 49 H -0.25 0.13 0.02 -0.55 8.53 7.89 2izfB1 ASN 49 HD21 -0.02 0.04 0.01 -0.04 7.03 7.03 2izfB1 ASN 49 HD22 -0.05 0.04 0.09 -0.04 7.74 7.79 2izfB1 ASN 49 HA -0.06 0.15 0.54 -0.75 4.76 4.63 2izfB1 ASN 49 HB2 -0.09 -0.00 0.08 -0.04 2.88 2.83 2izfB1 ASN 49 HB3 -0.14 -0.01 0.21 -0.04 2.79 2.81 2izfB1 ALA 50 H -0.03 0.59 -0.09 -0.55 8.40 8.32 2izfB1 ALA 50 HA 0.22 0.07 0.62 -0.75 4.34 4.51 2izfB1 ALA 50 HB3 -0.08 0.02 -0.24 -0.04 1.41 1.07 2izfB1 GLU 51 H 0.50 0.23 0.04 -0.55 8.60 8.83 2izfB1 GLU 51 HA 0.15 0.16 0.60 -0.75 4.29 4.44 2izfB1 GLU 51 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 2izfB1 GLU 51 HB3 0.09 0.07 -0.19 -0.04 1.99 1.93 2izfB1 GLU 51 HG2 0.15 -0.03 -0.18 -0.04 2.34 2.24 2izfB1 GLU 51 HG3 0.10 -0.05 -0.24 -0.04 2.34 2.11 2izfB1 SER 52 H 0.09 0.14 0.09 -0.55 8.46 8.24 2izfB1 SER 52 HA 0.02 0.04 0.29 -0.75 4.49 4.08 2izfB1 SER 52 HB2 -0.16 -0.01 -0.15 -0.04 3.95 3.59 2izfB1 SER 52 HB3 -0.02 0.22 0.12 -0.04 3.93 4.21 2izfB1 ARG 53 H -0.02 0.08 0.19 -0.55 8.46 8.17 2izfB1 ARG 53 HA 0.17 0.26 0.70 -0.75 4.34 4.71 2izfB1 ARG 53 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 2izfB1 ARG 53 HB3 0.05 0.00 -0.03 -0.04 1.80 1.78 2izfB1 ARG 53 HG2 0.07 0.03 -0.20 -0.04 1.67 1.53 2izfB1 ARG 53 HG3 0.02 -0.04 0.01 -0.04 1.67 1.62 2izfB1 ARG 53 HD2 0.02 -0.01 -0.11 -0.04 3.22 3.08 2izfB1 ARG 53 HD3 0.02 0.01 -0.10 -0.04 3.22 3.11 2izfB1 TYR 54 H 0.31 0.52 0.39 -0.55 8.29 8.96 2izfB1 TYR 54 HA 0.05 0.16 1.00 -0.75 4.56 5.02 2izfB1 TYR 54 HB2 -0.04 -0.04 0.09 -0.04 3.06 3.03 2izfB1 TYR 54 HB3 -0.14 0.14 0.09 -0.04 2.98 3.03 2izfB1 TYR 54 HD2 0.21 0.18 -0.07 -0.04 7.15 7.42 2izfB1 TYR 54 HE2 0.27 -0.03 -0.39 -0.04 6.85 6.66 2izfB1 VAL 55 H 0.07 0.16 0.28 -0.55 8.24 8.20 2izfB1 VAL 55 HA 0.03 0.16 0.69 -0.75 4.13 4.26 2izfB1 VAL 55 HB 0.02 -0.02 0.25 -0.04 2.12 2.33 2izfB1 VAL 55 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 2izfB1 VAL 55 HG23 0.01 -0.01 0.13 -0.04 0.95 1.04 2izfB1 LEU 56 H 0.02 0.56 0.36 -0.55 8.37 8.77 2izfB1 LEU 56 HA 0.06 0.36 0.97 -0.75 4.35 4.98 2izfB1 LEU 56 HB2 0.20 0.03 -0.06 -0.04 1.64 1.77 2izfB1 LEU 56 HB3 0.09 -0.04 -0.19 -0.04 1.64 1.46 2izfB1 LEU 56 HG -0.04 -0.09 -0.32 -0.04 1.64 1.15 2izfB1 LEU 56 HD13 -0.14 0.00 -0.56 -0.04 0.93 0.20 2izfB1 LEU 56 HD23 -0.00 -0.01 -0.41 -0.04 0.89 0.43 2izfB1 THR 57 H 0.11 0.46 0.35 -0.55 8.28 8.66 2izfB1 THR 57 HA 0.05 0.29 0.76 -0.75 4.39 4.73 2izfB1 THR 57 HB 0.03 0.00 0.01 -0.04 4.32 4.33 2izfB1 THR 57 HG23 0.05 -0.01 0.01 -0.04 1.22 1.23 2izfB1 GLY 58 H 0.09 0.57 0.41 -0.55 8.43 8.95 2izfB1 GLY 58 HA2 0.15 0.04 0.58 -0.51 4.01 4.27 2izfB1 GLY 58 HA3 0.25 0.18 0.65 -0.51 4.01 4.57 2izfB1 ARG 59 H 0.18 0.58 0.42 -0.55 8.46 9.08 2izfB1 ARG 59 HA 0.13 0.31 1.01 -0.75 4.34 5.04 2izfB1 ARG 59 HB2 0.07 -0.07 0.02 -0.04 1.90 1.88 2izfB1 ARG 59 HB3 0.03 0.08 0.10 -0.04 1.80 1.97 2izfB1 ARG 59 HG2 0.06 -0.12 -0.37 -0.04 1.67 1.20 2izfB1 ARG 59 HG3 0.04 -0.02 -0.07 -0.04 1.67 1.57 2izfB1 ARG 59 HD2 0.05 0.13 0.11 -0.04 3.22 3.46 2izfB1 ARG 59 HD3 0.03 -0.06 -0.05 -0.04 3.22 3.10 2izfB1 TYR 60 H 0.02 0.60 0.33 -0.55 8.29 8.69 2izfB1 TYR 60 HA 0.05 0.16 0.77 -0.75 4.56 4.79 2izfB1 TYR 60 HB2 0.02 0.09 0.05 -0.04 3.06 3.18 2izfB1 TYR 60 HB3 0.02 -0.05 -0.17 -0.04 2.98 2.75 2izfB1 TYR 60 HD2 -0.01 0.10 -0.36 -0.04 7.15 6.84 2izfB1 TYR 60 HE2 -0.03 0.06 -0.19 -0.04 6.85 6.65 2izfB1 ASP 61 H 0.14 0.62 0.22 -0.55 8.40 8.83 2izfB1 ASP 61 HA -0.10 0.05 0.61 -0.75 4.63 4.45 2izfB1 ASP 61 HB2 0.04 0.02 0.16 -0.04 2.71 2.89 2izfB1 ASP 61 HB3 0.09 -0.03 0.25 -0.04 2.70 2.97 2izfB1 SER 62 H -0.28 0.23 0.18 -0.55 8.46 8.04 2izfB1 SER 62 HA -0.13 0.15 0.44 -0.75 4.49 4.20 2izfB1 SER 62 HB2 -0.12 0.03 0.14 -0.04 3.95 3.96 2izfB1 SER 62 HB3 -0.58 -0.04 -0.00 -0.04 3.93 3.27 2izfB1 ALA 63 H -0.04 -0.01 -0.48 -0.55 8.40 7.33 2izfB1 ALA 63 HA 0.02 0.20 0.73 -0.75 4.34 4.53 2izfB1 ALA 63 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 2izfB1 PRO 64 HA 0.05 0.02 0.48 -0.51 4.44 4.48 2izfB1 PRO 64 HB2 0.09 0.12 0.03 -0.04 2.28 2.47 2izfB1 PRO 64 HB3 0.10 -0.05 0.13 -0.04 2.02 2.16 2izfB1 PRO 64 HG2 0.09 0.05 -0.06 -0.04 2.03 2.07 2izfB1 PRO 64 HG3 0.14 0.09 0.01 -0.04 2.03 2.23 2izfB1 PRO 64 HD2 0.07 0.12 -0.07 -0.04 3.68 3.76 2izfB1 PRO 64 HD3 0.09 0.25 -0.18 -0.04 3.65 3.76 2izfB1 ALA 65 H 0.05 0.14 0.15 -0.55 8.40 8.19 2izfB1 ALA 65 HA 0.03 0.10 0.58 -0.75 4.34 4.29 2izfB1 ALA 65 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 2izfB1 THR 66 H 0.03 0.13 0.14 -0.55 8.28 8.03 2izfB1 THR 66 HA 0.04 0.20 0.42 -0.75 4.39 4.29 2izfB1 THR 66 HB 0.02 0.00 0.13 -0.04 4.32 4.44 2izfB1 THR 66 HG23 0.03 0.02 0.04 -0.04 1.22 1.26 2izfB1 ASP 67 H 0.03 -0.01 -0.68 -0.55 8.40 7.19 2izfB1 ASP 67 HA 0.02 0.17 0.71 -0.75 4.63 4.78 2izfB1 ASP 67 HB2 0.02 -0.07 0.15 -0.04 2.71 2.77 2izfB1 ASP 67 HB3 0.02 0.03 0.04 -0.04 2.70 2.76 2izfB1 GLY 68 H 0.02 0.11 0.06 -0.55 8.43 8.07 2izfB1 GLY 68 HA2 0.02 0.23 0.65 -0.51 4.01 4.41 2izfB1 GLY 68 HA3 0.02 -0.02 0.36 -0.51 4.01 3.86 2izfB1 SER 69 H 0.03 0.16 -0.60 -0.55 8.46 7.51 2izfB1 SER 69 HA 0.03 0.05 0.66 -0.75 4.49 4.48 2izfB1 SER 69 HB2 0.04 0.01 0.05 -0.04 3.95 4.02 2izfB1 SER 69 HB3 0.04 0.07 0.12 -0.04 3.93 4.12 2izfB1 GLY 70 H 0.04 0.05 0.14 -0.55 8.43 8.11 2izfB1 GLY 70 HA2 0.05 0.20 0.80 -0.51 4.01 4.55 2izfB1 GLY 70 HA3 0.06 -0.03 0.30 -0.51 4.01 3.83 2izfB1 THR 71 H 0.18 0.65 0.33 -0.55 8.28 8.90 2izfB1 THR 71 HA 0.14 0.08 0.83 -0.75 4.39 4.68 2izfB1 THR 71 HB 0.32 -0.10 0.21 -0.04 4.32 4.71 2izfB1 THR 71 HG23 0.23 0.04 -0.01 -0.04 1.22 1.43 2izfB1 ALA 72 H 0.11 0.13 0.22 -0.55 8.40 8.31 2izfB1 ALA 72 HA 0.11 0.26 0.75 -0.75 4.34 4.70 2izfB1 ALA 72 HB3 0.07 -0.01 0.14 -0.04 1.41 1.57 2izfB1 LEU 73 H 0.13 0.64 0.42 -0.55 8.37 9.01 2izfB1 LEU 73 HA 0.18 0.14 0.77 -0.75 4.35 4.68 2izfB1 LEU 73 HB2 0.26 0.00 0.03 -0.04 1.64 1.88 2izfB1 LEU 73 HB3 0.22 0.00 0.04 -0.04 1.64 1.85 2izfB1 LEU 73 HG 0.17 0.00 -0.28 -0.04 1.64 1.48 2izfB1 LEU 73 HD13 0.28 -0.02 -0.42 -0.04 0.93 0.73 2izfB1 LEU 73 HD23 0.01 -0.00 -0.22 -0.04 0.89 0.64 2izfB1 GLY 74 H 0.23 0.62 0.40 -0.55 8.43 9.14 2izfB1 GLY 74 HA2 0.07 0.21 0.70 -0.51 4.01 4.48 2izfB1 GLY 74 HA3 0.08 -0.00 0.48 -0.51 4.01 4.07 2izfB1 TRP 75 H -0.16 0.54 0.42 -0.55 7.97 8.22 2izfB1 TRP 75 HE1 -1.86 -0.02 -0.26 -0.04 10.20 8.01 2izfB1 TRP 75 HA 0.04 0.15 0.73 -0.75 4.62 4.79 2izfB1 TRP 75 HB2 0.00 0.05 -0.12 -0.04 3.23 3.13 2izfB1 TRP 75 HB3 0.00 0.04 -0.21 -0.04 3.23 3.02 2izfB1 TRP 75 HD1 -0.16 0.07 -0.40 -0.04 7.22 6.70 2izfB1 TRP 75 HE3 -0.11 -0.00 -0.41 -0.04 7.59 7.03 2izfB1 TRP 75 HZ2 -2.30 -0.04 -0.24 -0.04 7.44 4.82 2izfB1 TRP 75 HZ3 -0.31 0.02 -0.32 -0.04 7.13 6.47 2izfB1 TRP 75 HH2 -1.22 -0.01 -0.27 -0.04 7.19 5.65 2izfB1 THR 76 H 0.25 0.65 0.42 -0.55 8.28 9.05 2izfB1 THR 76 HA 0.06 0.31 1.19 -0.75 4.39 5.19 2izfB1 THR 76 HB 0.05 -0.01 0.10 -0.04 4.32 4.41 2izfB1 THR 76 HG23 -0.04 0.00 -0.19 -0.04 1.22 0.96 2izfB1 VAL 77 H -0.03 0.69 0.35 -0.55 8.24 8.70 2izfB1 VAL 77 HA -0.16 0.32 0.91 -0.75 4.13 4.44 2izfB1 VAL 77 HB -0.61 -0.08 0.07 -0.04 2.12 1.46 2izfB1 VAL 77 HG13 -1.39 0.01 -0.25 -0.04 0.97 -0.70 2izfB1 VAL 77 HG23 -0.08 0.01 -0.22 -0.04 0.95 0.62 2izfB1 ALA 78 H -0.20 0.31 0.22 -0.55 8.40 8.17 2izfB1 ALA 78 HA -0.17 0.15 0.99 -0.75 4.34 4.55 2izfB1 ALA 78 HB3 -0.03 0.01 0.15 -0.04 1.41 1.50 2izfB1 TRP 79 H 0.04 0.65 0.19 -0.55 7.97 8.30 2izfB1 TRP 79 HE1 -0.30 -0.03 -0.17 -0.04 10.20 9.66 2izfB1 TRP 79 HA -0.35 0.14 0.36 -0.75 4.62 4.01 2izfB1 TRP 79 HB2 -0.13 -0.05 0.13 -0.04 3.23 3.14 2izfB1 TRP 79 HB3 -0.26 0.05 0.14 -0.04 3.23 3.12 2izfB1 TRP 79 HD1 -0.15 -0.03 -0.52 -0.04 7.22 6.48 2izfB1 TRP 79 HE3 -1.42 0.02 -0.12 -0.04 7.59 6.03 2izfB1 TRP 79 HZ2 -0.15 -0.02 -0.15 -0.04 7.44 7.07 2izfB1 TRP 79 HZ3 -0.06 -0.02 -0.17 -0.04 7.13 6.84 2izfB1 TRP 79 HH2 0.13 -0.05 -0.21 -0.04 7.19 7.01 2izfB1 LYS 80 H 0.20 0.72 0.05 -0.55 8.42 8.84 2izfB1 LYS 80 HA 0.22 0.25 1.09 -0.75 4.32 5.12 2izfB1 LYS 80 HB2 0.08 -0.10 0.06 -0.04 1.87 1.87 2izfB1 LYS 80 HB3 0.08 -0.02 0.14 -0.04 1.79 1.96 2izfB1 LYS 80 HG2 0.05 0.09 -0.09 -0.04 1.46 1.47 2izfB1 LYS 80 HG3 0.05 0.02 0.15 -0.04 1.46 1.64 2izfB1 LYS 80 HD2 0.06 -0.05 0.02 -0.04 1.69 1.68 2izfB1 LYS 80 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 2izfB1 LYS 80 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 2izfB1 LYS 80 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2izfB1 ASN 81 H 0.15 0.63 0.34 -0.55 8.53 9.11 2izfB1 ASN 81 HD21 -0.40 0.46 0.08 -0.04 7.03 7.13 2izfB1 ASN 81 HD22 -0.79 0.44 -0.02 -0.04 7.74 7.33 2izfB1 ASN 81 HA -0.03 0.18 0.46 -0.75 4.76 4.62 2izfB1 ASN 81 HB2 -0.17 -0.10 0.37 -0.04 2.88 2.93 2izfB1 ASN 81 HB3 -0.39 0.11 0.27 -0.04 2.79 2.74 2izfB1 ASN 82 H -0.23 0.19 0.19 -0.55 8.53 8.13 2izfB1 ASN 82 HD21 -0.09 0.01 -0.02 -0.04 7.03 6.89 2izfB1 ASN 82 HD22 -0.12 0.07 -0.07 -0.04 7.74 7.58 2izfB1 ASN 82 HA -0.21 0.19 0.60 -0.75 4.76 4.59 2izfB1 ASN 82 HB2 -0.73 -0.01 0.12 -0.04 2.88 2.21 2izfB1 ASN 82 HB3 -0.47 0.04 0.17 -0.04 2.79 2.49 2izfB1 TYR 83 H -0.15 -0.05 -0.31 -0.55 8.29 7.23 2izfB1 TYR 83 HA 0.00 0.25 0.90 -0.75 4.56 4.95 2izfB1 TYR 83 HB2 -0.02 0.04 -0.01 -0.04 3.06 3.04 2izfB1 TYR 83 HB3 0.01 0.02 0.01 -0.04 2.98 2.97 2izfB1 TYR 83 HD2 -0.05 0.05 0.00 -0.04 7.15 7.12 2izfB1 TYR 83 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 2izfB1 ARG 84 H 0.08 0.06 0.00 -0.55 8.46 8.06 2izfB1 ARG 84 HA 0.08 0.16 0.72 -0.75 4.34 4.55 2izfB1 ARG 84 HB2 0.16 0.06 -0.42 -0.04 1.90 1.66 2izfB1 ARG 84 HB3 0.27 -0.06 -0.09 -0.04 1.80 1.87 2izfB1 ARG 84 HG2 0.11 0.04 -0.25 -0.04 1.67 1.53 2izfB1 ARG 84 HG3 0.07 0.04 -0.05 -0.04 1.67 1.68 2izfB1 ARG 84 HD2 0.20 -0.16 -0.30 -0.04 3.22 2.92 2izfB1 ARG 84 HD3 0.08 -0.01 -0.50 -0.04 3.22 2.75 2izfB1 ASN 85 H 0.01 0.26 0.11 -0.55 8.53 8.37 2izfB1 ASN 85 HD21 0.13 -0.01 0.02 -0.04 7.03 7.13 2izfB1 ASN 85 HD22 0.06 0.03 0.03 -0.04 7.74 7.82 2izfB1 ASN 85 HA 0.07 0.27 0.93 -0.75 4.76 5.28 2izfB1 ASN 85 HB2 -0.02 0.06 0.03 -0.04 2.88 2.91 2izfB1 ASN 85 HB3 -0.19 0.02 0.20 -0.04 2.79 2.78 2izfB1 ALA 86 H 0.07 0.72 0.27 -0.55 8.40 8.91 2izfB1 ALA 86 HA -0.08 0.18 0.85 -0.75 4.34 4.53 2izfB1 ALA 86 HB3 -0.02 0.05 0.16 -0.04 1.41 1.56 2izfB1 HIS 87 H -0.14 0.06 -0.13 -0.55 8.41 7.66 2izfB1 HIS 87 HA 0.05 -0.02 0.32 -0.75 4.63 4.24 2izfB1 HIS 87 HB2 0.02 0.21 0.07 -0.04 3.26 3.52 2izfB1 HIS 87 HB3 0.02 -0.06 0.23 -0.04 3.20 3.35 2izfB1 HIS 87 HD2 0.02 0.04 -0.09 -0.04 6.97 6.89 2izfB1 HIS 87 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 2izfB1 SER 88 H 0.15 0.12 0.08 -0.55 8.46 8.26 2izfB1 SER 88 HA 0.08 0.29 0.82 -0.75 4.49 4.92 2izfB1 SER 88 HB2 0.06 0.03 -0.05 -0.04 3.95 3.95 2izfB1 SER 88 HB3 0.03 0.16 -0.19 -0.04 3.93 3.88 2izfB1 ALA 89 H 0.09 0.65 0.36 -0.55 8.40 8.95 2izfB1 ALA 89 HA -0.03 0.12 0.93 -0.75 4.34 4.61 2izfB1 ALA 89 HB3 -0.02 0.00 0.04 -0.04 1.41 1.38 2izfB1 THR 90 H -0.17 0.65 0.40 -0.55 8.28 8.61 2izfB1 THR 90 HA -0.19 0.38 1.23 -0.75 4.39 5.05 2izfB1 THR 90 HB -0.63 -0.07 0.01 -0.04 4.32 3.59 2izfB1 THR 90 HG23 -1.59 -0.01 -0.30 -0.04 1.22 -0.72 2izfB1 THR 91 H -0.25 0.61 0.40 -0.55 8.28 8.50 2izfB1 THR 91 HA -0.12 0.30 1.15 -0.75 4.39 4.97 2izfB1 THR 91 HB -0.07 0.04 0.05 -0.04 4.32 4.29 2izfB1 THR 91 HG23 -0.05 -0.01 -0.12 -0.04 1.22 1.00 2izfB1 TRP 92 H -0.22 0.70 0.35 -0.55 7.97 8.25 2izfB1 TRP 92 HE1 0.07 -0.05 -0.23 -0.04 10.20 9.95 2izfB1 TRP 92 HA -0.23 0.24 1.07 -0.75 4.62 4.95 2izfB1 TRP 92 HB2 -2.47 -0.04 0.06 -0.04 3.23 0.74 2izfB1 TRP 92 HB3 -0.99 0.02 -0.12 -0.04 3.23 2.10 2izfB1 TRP 92 HD1 0.18 -0.00 -0.23 -0.04 7.22 7.12 2izfB1 TRP 92 HE3 -0.97 0.13 -0.23 -0.04 7.59 6.47 2izfB1 TRP 92 HZ2 -0.25 -0.03 -0.21 -0.04 7.44 6.91 2izfB1 TRP 92 HZ3 -0.39 0.01 -0.18 -0.04 7.13 6.53 2izfB1 TRP 92 HH2 -0.46 0.00 -0.18 -0.04 7.19 6.50 2izfB1 SER 93 H -0.01 0.76 0.40 -0.55 8.46 9.06 2izfB1 SER 93 HA -0.01 0.21 1.07 -0.75 4.49 5.00 2izfB1 SER 93 HB2 -0.02 -0.03 0.00 -0.04 3.95 3.86 2izfB1 SER 93 HB3 -0.01 0.00 0.19 -0.04 3.93 4.07 2izfB1 GLY 94 H 0.07 0.60 0.37 -0.55 8.43 8.93 2izfB1 GLY 94 HA2 0.08 0.06 0.65 -0.51 4.01 4.29 2izfB1 GLY 94 HA3 0.12 0.12 0.46 -0.51 4.01 4.21 2izfB1 GLN 95 H 0.12 0.53 0.32 -0.55 8.47 8.90 2izfB1 GLN 95 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.94 2izfB1 GLN 95 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 2izfB1 GLN 95 HA 0.14 0.27 0.66 -0.75 4.36 4.68 2izfB1 GLN 95 HB2 0.10 -0.00 -0.07 -0.04 2.15 2.14 2izfB1 GLN 95 HB3 0.09 0.03 -0.11 -0.04 2.02 1.99 2izfB1 GLN 95 HG2 0.07 -0.02 -0.04 -0.04 2.40 2.37 2izfB1 GLN 95 HG3 0.07 -0.02 -0.01 -0.04 2.39 2.39 2izfB1 TYR 96 H 0.23 0.72 0.30 -0.55 8.29 8.99 2izfB1 TYR 96 HA 0.03 0.19 0.95 -0.75 4.56 4.98 2izfB1 TYR 96 HB2 -0.06 -0.02 0.02 -0.04 3.06 2.96 2izfB1 TYR 96 HB3 0.04 0.03 0.17 -0.04 2.98 3.18 2izfB1 TYR 96 HD2 0.04 -0.04 -0.16 -0.04 7.15 6.96 2izfB1 TYR 96 HE2 0.31 0.05 -0.17 -0.04 6.85 7.00 2izfB1 VAL 97 H -0.28 0.78 0.32 -0.55 8.24 8.51 2izfB1 VAL 97 HA -0.19 0.10 0.93 -0.75 4.13 4.22 2izfB1 VAL 97 HB -0.05 -0.01 0.21 -0.04 2.12 2.23 2izfB1 VAL 97 HG13 -0.04 0.05 -0.02 -0.04 0.97 0.92 2izfB1 VAL 97 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.73 2izfB1 GLY 98 H -0.26 0.17 0.08 -0.55 8.43 7.88 2izfB1 GLY 98 HA2 -0.33 0.10 0.49 -0.51 4.01 3.76 2izfB1 GLY 98 HA3 -0.06 0.04 0.31 -0.51 4.01 3.80 2izfB1 GLY 99 H 0.06 0.29 0.15 -0.55 8.43 8.37 2izfB1 GLY 99 HA2 0.03 0.02 0.21 -0.51 4.01 3.76 2izfB1 GLY 99 HA3 0.01 0.19 0.82 -0.51 4.01 4.52 2izfB1 ALA 100 H 0.01 0.14 0.08 -0.55 8.40 8.08 2izfB1 ALA 100 HA 0.01 0.12 0.50 -0.75 4.34 4.21 2izfB1 ALA 100 HB3 0.01 0.00 0.12 -0.04 1.41 1.49 2izfB1 GLU 101 H 0.02 0.07 -0.09 -0.55 8.60 8.05 2izfB1 GLU 101 HA 0.02 0.14 0.71 -0.75 4.29 4.40 2izfB1 GLU 101 HB2 0.03 -0.02 0.13 -0.04 2.09 2.18 2izfB1 GLU 101 HB3 0.04 0.03 0.07 -0.04 1.99 2.09 2izfB1 GLU 101 HG2 0.02 0.08 -0.07 -0.04 2.34 2.32 2izfB1 GLU 101 HG3 0.01 -0.09 -0.11 -0.04 2.34 2.11 2izfB1 ALA 102 H 0.03 0.31 -0.05 -0.55 8.40 8.14 2izfB1 ALA 102 HA 0.03 0.26 0.45 -0.75 4.34 4.32 2izfB1 ALA 102 HB3 0.17 0.01 0.03 -0.04 1.41 1.58 2izfB1 ARG 103 H 0.08 0.69 0.36 -0.55 8.46 9.03 2izfB1 ARG 103 HA 0.48 0.27 1.00 -0.75 4.34 5.34 2izfB1 ARG 103 HB2 0.11 -0.02 0.03 -0.04 1.90 1.98 2izfB1 ARG 103 HB3 0.19 -0.06 -0.07 -0.04 1.80 1.82 2izfB1 ARG 103 HG2 0.13 0.08 -0.45 -0.04 1.67 1.39 2izfB1 ARG 103 HG3 0.11 -0.05 -0.10 -0.04 1.67 1.58 2izfB1 ARG 103 HD2 0.18 -0.09 -0.12 -0.04 3.22 3.16 2izfB1 ARG 103 HD3 0.25 0.14 0.11 -0.04 3.22 3.68 2izfB1 ILE 104 H 0.35 0.51 0.25 -0.55 8.25 8.81 2izfB1 ILE 104 HA 0.11 0.32 1.00 -0.75 4.18 4.86 2izfB1 ILE 104 HB -0.12 -0.11 0.04 -0.04 1.89 1.65 2izfB1 ILE 104 HG12 -0.05 0.01 -0.06 -0.04 1.49 1.34 2izfB1 ILE 104 HG13 -0.75 -0.01 -0.37 -0.04 1.21 0.04 2izfB1 ILE 104 HG23 0.16 -0.00 -0.37 -0.04 0.93 0.68 2izfB1 ILE 104 HD13 -1.11 0.00 -0.20 -0.04 0.88 -0.47 2izfB1 ASN 105 H 0.15 0.69 0.25 -0.55 8.53 9.07 2izfB1 ASN 105 HD21 0.07 0.02 -0.05 -0.04 7.03 7.03 2izfB1 ASN 105 HD22 0.07 -0.00 -0.01 -0.04 7.74 7.76 2izfB1 ASN 105 HA 0.21 0.10 0.98 -0.75 4.76 5.30 2izfB1 ASN 105 HB2 0.10 -0.01 0.20 -0.04 2.88 3.12 2izfB1 ASN 105 HB3 0.10 0.03 0.06 -0.04 2.79 2.95 2izfB1 THR 106 H 0.27 0.57 0.36 -0.55 8.28 8.93 2izfB1 THR 106 HA 0.16 0.29 1.14 -0.75 4.39 5.22 2izfB1 THR 106 HB 0.28 0.05 -0.08 -0.04 4.32 4.53 2izfB1 THR 106 HG23 0.23 -0.01 -0.45 -0.04 1.22 0.94 2izfB1 GLN 107 H 0.09 0.71 0.47 -0.55 8.47 9.20 2izfB1 GLN 107 HE21 -0.09 -0.02 -0.01 -0.04 6.97 6.81 2izfB1 GLN 107 HE22 -0.11 0.04 0.01 -0.04 7.69 7.59 2izfB1 GLN 107 HA -0.04 0.19 1.08 -0.75 4.36 4.84 2izfB1 GLN 107 HB2 -0.03 -0.01 0.16 -0.04 2.15 2.23 2izfB1 GLN 107 HB3 -0.13 0.05 0.18 -0.04 2.02 2.09 2izfB1 GLN 107 HG2 -0.02 0.07 0.14 -0.04 2.40 2.54 2izfB1 GLN 107 HG3 0.01 -0.07 -0.26 -0.04 2.39 2.02 2izfB1 TRP 108 H -0.50 0.63 0.36 -0.55 7.97 7.91 2izfB1 TRP 108 HE1 -0.03 0.04 -0.34 -0.04 10.20 9.83 2izfB1 TRP 108 HA -0.32 0.30 1.16 -0.75 4.62 5.01 2izfB1 TRP 108 HB2 -0.93 0.06 -0.06 -0.04 3.23 2.27 2izfB1 TRP 108 HB3 -0.89 -0.05 -0.21 -0.04 3.23 2.04 2izfB1 TRP 108 HD1 0.06 -0.04 -0.35 -0.04 7.22 6.84 2izfB1 TRP 108 HE3 -0.30 0.07 -0.68 -0.04 7.59 6.64 2izfB1 TRP 108 HZ2 -0.11 0.02 -0.13 -0.04 7.44 7.18 2izfB1 TRP 108 HZ3 -0.16 0.02 -0.33 -0.04 7.13 6.61 2izfB1 TRP 108 HH2 -0.12 0.05 -0.20 -0.04 7.19 6.88 2izfB1 LEU 109 H -0.04 0.59 0.39 -0.55 8.37 8.76 2izfB1 LEU 109 HA 0.06 0.37 1.06 -0.75 4.35 5.09 2izfB1 LEU 109 HB2 -0.04 -0.07 0.18 -0.04 1.64 1.66 2izfB1 LEU 109 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.61 2izfB1 LEU 109 HG -0.06 -0.06 -0.19 -0.04 1.64 1.29 2izfB1 LEU 109 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 2izfB1 LEU 109 HD23 -0.07 0.04 0.01 -0.04 0.89 0.82 2izfB1 LEU 110 H 0.17 0.77 0.27 -0.55 8.37 9.04 2izfB1 LEU 110 HA -0.05 0.24 1.00 -0.75 4.35 4.79 2izfB1 LEU 110 HB2 -0.25 0.00 -0.10 -0.04 1.64 1.25 2izfB1 LEU 110 HB3 0.19 0.00 0.14 -0.04 1.64 1.93 2izfB1 LEU 110 HG -0.06 0.00 -0.17 -0.04 1.64 1.37 2izfB1 LEU 110 HD13 -0.06 0.03 -0.20 -0.04 0.93 0.65 2izfB1 LEU 110 HD23 -0.29 -0.00 -0.10 -0.04 0.89 0.46 2izfB1 THR 111 H -0.00 0.60 0.36 -0.55 8.28 8.68 2izfB1 THR 111 HA -0.01 0.35 1.09 -0.75 4.39 5.07 2izfB1 THR 111 HB -0.00 -0.05 0.09 -0.04 4.32 4.32 2izfB1 THR 111 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 2izfB1 SER 112 H -0.03 0.65 0.37 -0.55 8.46 8.91 2izfB1 SER 112 HA 0.02 0.11 1.02 -0.75 4.49 4.89 2izfB1 SER 112 HB2 -0.05 0.01 0.14 -0.04 3.95 4.01 2izfB1 SER 112 HB3 -0.01 0.13 0.06 -0.04 3.93 4.07 2izfB1 GLY 113 H 0.05 0.70 0.35 -0.55 8.43 8.97 2izfB1 GLY 113 HA2 -0.00 0.02 0.59 -0.51 4.01 4.10 2izfB1 GLY 113 HA3 0.00 -0.03 0.35 -0.51 4.01 3.82 2izfB1 THR 114 H -0.02 0.21 0.21 -0.55 8.28 8.12 2izfB1 THR 114 HA -0.04 0.19 0.85 -0.75 4.39 4.64 2izfB1 THR 114 HB -0.07 -0.12 -0.06 -0.04 4.32 4.02 2izfB1 THR 114 HG23 -0.09 0.10 -0.28 -0.04 1.22 0.91 2izfB1 THR 115 H -0.03 0.14 0.11 -0.55 8.28 7.95 2izfB1 THR 115 HA -0.01 0.15 0.56 -0.75 4.39 4.33 2izfB1 THR 115 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 2izfB1 THR 115 HG23 -0.01 0.04 0.05 -0.04 1.22 1.25 2izfB1 GLU 116 H 0.01 0.19 0.17 -0.55 8.60 8.42 2izfB1 GLU 116 HA 0.02 0.13 0.32 -0.75 4.29 4.00 2izfB1 GLU 116 HB2 0.01 0.06 0.15 -0.04 2.09 2.27 2izfB1 GLU 116 HB3 0.02 -0.03 0.16 -0.04 1.99 2.09 2izfB1 GLU 116 HG2 0.04 0.00 -0.13 -0.04 2.34 2.21 2izfB1 GLU 116 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 2izfB1 ALA 117 H 0.03 0.06 -0.20 -0.55 8.40 7.74 2izfB1 ALA 117 HA 0.10 0.14 0.41 -0.75 4.34 4.23 2izfB1 ALA 117 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 2izfB1 ASN 118 H 0.02 0.27 -0.40 -0.55 8.53 7.87 2izfB1 ASN 118 HD21 -0.01 0.03 -0.02 -0.04 7.03 7.00 2izfB1 ASN 118 HD22 -0.04 -0.04 0.03 -0.04 7.74 7.66 2izfB1 ASN 118 HA -0.07 0.22 0.87 -0.75 4.76 5.03 2izfB1 ASN 118 HB2 -0.07 -0.06 0.05 -0.04 2.88 2.77 2izfB1 ASN 118 HB3 -0.19 0.05 0.11 -0.04 2.79 2.71 2izfB1 ALA 119 H 0.05 0.35 -0.44 -0.55 8.40 7.81 2izfB1 ALA 119 HA -0.05 0.07 0.18 -0.75 4.34 3.79 2izfB1 ALA 119 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2izfB1 TRP 120 H 0.24 0.15 -0.35 -0.55 7.97 7.47 2izfB1 TRP 120 HE1 -0.00 0.01 0.05 -0.04 10.20 10.21 2izfB1 TRP 120 HA -0.01 0.05 0.34 -0.75 4.62 4.25 2izfB1 TRP 120 HB2 -0.01 0.01 0.07 -0.04 3.23 3.26 2izfB1 TRP 120 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.25 2izfB1 TRP 120 HD1 -0.00 0.11 0.02 -0.04 7.22 7.31 2izfB1 TRP 120 HE3 -0.01 -0.01 -0.18 -0.04 7.59 7.36 2izfB1 TRP 120 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.38 2izfB1 TRP 120 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.04 2izfB1 TRP 120 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2izfB1 LYS 121 H -0.71 0.42 -0.46 -0.55 8.42 7.12 2izfB1 LYS 121 HA -0.35 0.19 0.89 -0.75 4.32 4.30 2izfB1 LYS 121 HB2 -0.69 -0.02 0.16 -0.04 1.87 1.28 2izfB1 LYS 121 HB3 -2.36 -0.04 -0.05 -0.04 1.79 -0.71 2izfB1 LYS 121 HG2 -1.12 0.08 0.06 -0.04 1.46 0.43 2izfB1 LYS 121 HG3 -0.53 0.02 -0.00 -0.04 1.46 0.90 2izfB1 LYS 121 HD2 -0.47 -0.01 0.03 -0.04 1.69 1.20 2izfB1 LYS 121 HD3 -1.23 -0.02 0.01 -0.04 1.68 0.40 2izfB1 LYS 121 HE2 -0.35 -0.02 0.04 -0.04 2.99 2.63 2izfB1 LYS 121 HE3 -0.22 -0.01 0.02 -0.04 2.99 2.74 2izfB1 SER 122 H -0.14 0.37 -0.29 -0.55 8.46 7.85 2izfB1 SER 122 HA -0.13 0.11 0.46 -0.75 4.49 4.18 2izfB1 SER 122 HB2 -0.05 0.08 0.16 -0.04 3.95 4.10 2izfB1 SER 122 HB3 -0.08 -0.05 0.11 -0.04 3.93 3.86 2izfB1 THR 123 H -0.06 0.13 -0.13 -0.55 8.28 7.68 2izfB1 THR 123 HA -0.02 0.42 1.32 -0.75 4.39 5.36 2izfB1 THR 123 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 2izfB1 THR 123 HG23 -0.01 -0.00 -0.25 -0.04 1.22 0.92 2izfB1 LEU 124 H 0.03 0.67 0.38 -0.55 8.37 8.91 2izfB1 LEU 124 HA -0.01 0.16 0.85 -0.75 4.35 4.60 2izfB1 LEU 124 HB2 0.25 -0.05 0.13 -0.04 1.64 1.93 2izfB1 LEU 124 HB3 0.17 0.01 0.04 -0.04 1.64 1.83 2izfB1 LEU 124 HG 0.00 0.05 -0.07 -0.04 1.64 1.58 2izfB1 LEU 124 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 2izfB1 LEU 124 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 2izfB1 VAL 125 H -0.17 0.24 0.26 -0.55 8.24 8.03 2izfB1 VAL 125 HA -0.43 0.37 1.06 -0.75 4.13 4.38 2izfB1 VAL 125 HB -0.15 0.01 -0.01 -0.04 2.12 1.93 2izfB1 VAL 125 HG13 -0.15 -0.01 0.05 -0.04 0.97 0.82 2izfB1 VAL 125 HG23 -0.26 0.02 0.07 -0.04 0.95 0.74 2izfB1 GLY 126 H -1.33 0.54 0.36 -0.55 8.43 7.46 2izfB1 GLY 126 HA2 -0.65 0.14 0.55 -0.51 4.01 3.54 2izfB1 GLY 126 HA3 -1.70 -0.00 0.33 -0.51 4.01 2.13 2izfB1 HIS 127 H -0.57 0.26 0.17 -0.55 8.41 7.73 2izfB1 HIS 127 HA -0.16 0.12 0.98 -0.75 4.63 4.81 2izfB1 HIS 127 HB2 -0.01 0.14 0.10 -0.04 3.26 3.45 2izfB1 HIS 127 HB3 -0.15 0.04 -0.01 -0.04 3.20 3.05 2izfB1 HIS 127 HD2 -0.19 -0.01 -0.10 -0.04 6.97 6.63 2izfB1 HIS 127 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2izfB1 ASP 128 H 0.38 0.43 0.13 -0.55 8.40 8.79 2izfB1 ASP 128 HA 0.15 0.17 1.00 -0.75 4.63 5.20 2izfB1 ASP 128 HB2 0.57 0.02 -0.09 -0.04 2.71 3.17 2izfB1 ASP 128 HB3 -0.26 -0.04 -0.11 -0.04 2.70 2.25 2izfB1 THR 129 H -0.02 0.10 0.23 -0.55 8.28 8.05 2izfB1 THR 129 HA 0.18 0.32 1.13 -0.75 4.39 5.27 2izfB1 THR 129 HB 0.09 -0.07 0.14 -0.04 4.32 4.44 2izfB1 THR 129 HG23 0.15 0.03 -0.12 -0.04 1.22 1.23 2izfB1 PHE 130 H 0.38 0.74 0.31 -0.55 8.34 9.22 2izfB1 PHE 130 HA 0.30 0.25 0.90 -0.75 4.62 5.32 2izfB1 PHE 130 HB2 0.13 0.04 0.08 -0.04 3.15 3.36 2izfB1 PHE 130 HB3 0.47 -0.05 -0.16 -0.04 3.06 3.27 2izfB1 PHE 130 HD2 0.22 0.06 -0.37 -0.04 7.28 7.14 2izfB1 PHE 130 HE2 0.11 0.01 -0.30 -0.04 7.38 7.17 2izfB1 PHE 130 HZ 0.04 0.01 -0.25 -0.04 7.32 7.08 2izfB1 THR 131 H 0.41 0.58 0.39 -0.55 8.28 9.12 2izfB1 THR 131 HA 0.37 0.35 0.98 -0.75 4.39 5.34 2izfB1 THR 131 HB 0.20 -0.07 0.10 -0.04 4.32 4.50 2izfB1 THR 131 HG23 0.08 0.06 -0.05 -0.04 1.22 1.27 2izfB1 LYS 132 H -0.10 0.40 0.19 -0.55 8.42 8.36 2izfB1 LYS 132 HA -0.94 0.07 0.65 -0.75 4.32 3.34 2izfB1 LYS 132 HB2 -1.94 0.03 -0.01 -0.04 1.87 -0.09 2izfB1 LYS 132 HB3 -0.54 0.04 0.08 -0.04 1.79 1.32 2izfB1 LYS 132 HG2 -0.63 0.16 -0.02 -0.04 1.46 0.93 2izfB1 LYS 132 HG3 -1.69 -0.02 -0.01 -0.04 1.46 -0.30 2izfB1 LYS 132 HD2 -0.52 0.01 -0.04 -0.04 1.69 1.10 2izfB1 LYS 132 HD3 -0.30 -0.05 0.00 -0.04 1.68 1.29 2izfB1 LYS 132 HE2 -0.31 -0.14 0.09 -0.04 2.99 2.59 2izfB1 LYS 132 HE3 -0.28 0.03 -0.19 -0.04 2.99 2.51 2izfB1 VAL 133 H -0.37 0.00 0.38 -0.55 8.24 7.70 2izfB1 VAL 133 H -0.37 0.00 0.38 -0.55 8.24 7.70 2izfB1 VAL 133 HA -0.06 0.10 0.81 -0.75 4.13 4.23 2izfB1 VAL 133 HB 0.17 -0.04 0.01 -0.04 2.12 2.22 2izfB1 VAL 133 HG13 -0.03 0.06 -0.04 -0.04 0.97 0.92 2izfB1 VAL 133 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 2izfB1 LYS 134 H -0.06 0.09 0.12 -0.55 8.42 8.02 2izfB1 LYS 134 HA -0.09 0.11 0.36 -0.75 4.32 3.94 2izfB1 LYS 134 HB2 -0.05 -0.04 0.18 -0.04 1.87 1.92 2izfB1 LYS 134 HB3 -0.04 -0.03 0.19 -0.04 1.79 1.87 2izfB1 LYS 134 HG2 -0.04 0.01 0.04 -0.04 1.46 1.43 2izfB1 LYS 134 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 2izfB1 LYS 134 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.52 2izfB1 LYS 134 HD3 -0.04 0.04 -0.24 -0.04 1.68 1.39 2izfB1 LYS 134 HE2 -0.04 0.23 -0.15 -0.04 2.99 2.99 2izfB1 LYS 134 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.84 2izfB1 PRO 135 HA -0.11 0.05 0.16 -0.51 4.44 4.03 2izfB1 PRO 135 HB2 -0.09 0.03 0.12 -0.04 2.28 2.30 2izfB1 PRO 135 HB3 -0.15 0.11 0.18 -0.04 2.02 2.12 2izfB1 PRO 135 HG2 -0.07 -0.02 0.07 -0.04 2.03 1.98 2izfB1 PRO 135 HG3 -0.08 0.10 0.10 -0.04 2.03 2.10 2izfB1 PRO 135 HD2 -0.09 0.02 0.17 -0.04 3.68 3.75 2izfB1 PRO 135 HD3 -0.17 0.22 0.18 -0.04 3.65 3.84